Compound information
- Natural Products
- ZC61009
- Molecular Formula
- C10H7NO3
- Molecular Weight
- 189.042593084 g/mol
- Structure
-
- IUPAC Name
- 1-(2-hydroxyphenyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C10H7NO3/c12-8-4-2-1-3-7(8)11-9(13)5-6-10(11)14/h1-6,12H
- InChI Key
- CNDOSNMFHUSKGN-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1c1ccccc1O
- Source
- ZINC000000295237
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.61 Å2 | LogP | 1.058 |
| LogS | -2.722 | LogD | 1.056 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.003 |
| HIA | 0.953 | F20 % | 0.993 |
| F30 % | 0.835 | Caco-2 | -4.598 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.946 | PPB | 80.185 |
| VD | 0.47 | Fu | 0.709 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.427 | CYP1A2 substrate | 0.553 |
| CYP2A6 substrate | 0.547 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.122 | CYP2C19 substrate | 0.582 |
| CYP2C8 substrate | 0.614 | CYP2C9 inhibitor | 0.194 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.079 |
| CYP2D6 substrate | 0.085 | CYP2E1 substrate | 0.653 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.525 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.845 | CL | 3.586 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.169 |
| Mutagenicity | 0.026 | Rat Oral Acute Toxicity | 0.607 |
| FDAMDD | 0.13 | Skin Sensitization | 0.978 |
| Carcinogenicity | 0.525 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.28 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.456 | IGC50 | 4.089 |
| LC50FM | 3.767 | LC50DM | 3.85 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.351 | NR-AR-LBD | 0.416 |
| NR-AhR | 0.432 | NR-Aromatase | 0.311 |
| NR-ER | 0.311 | NR-ER-LBD | 0.528 |
| NR-PPAR-gamma | 0.688 | SR-ARE | 0.915 |
| SR-ATAD5 | 0.49 | SR-HSE | 0.855 |
| SR-MMP | 0.868 | SR-p53 | 0.812 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.